On the calculation of inner shell ionization energies and E.S.C.A. shifts

1 December 1972

journal article
research article
Published by Taylor & Francis in Molecular Physics

Vol. 24 (6) , 1421-1430
https://doi.org/10.1080/00268977200102481

Abstract

In the calculation of inner-shell ionization potentials, the Koopmans theorem is unsatisfactory owing to a large ‘relaxation’ of the valence electron distribution, following the creation of an inner-shell ‘hole’. The effects of this relaxation are studied, using a group-function formulation to analyse the energy into core and valence contributions. Applications to the lithium atom and the methane molecule indicate that relaxation effects can be large. The importance of these results in the interpretation of E.S.C.A. data is discussed.

Keywords

This publication has 4 references indexed in Scilit:

K-shell ionization energies in molecules by SCF GF calculations
Chemical Physics Letters, 1971
Correlation of 1s binding energy with the average quantum mechanical potential at A nucleus
Chemical Physics Letters, 1970
Perturbation-Theory Expansions Through 21st Order of the Nonrelativistic Energies of the Two-Electron Systems ${(2 p)}^{2} {}^{3}P$ and ${(1 s)}^{2} {}^{1}S$
Physical Review B, 1965
Ab Initio Computations in Atoms and Molecules
IBM Journal of Research and Development, 1965